Sevoflurane (C4H3F7O) is a fast-acting anesthetic with low side effects and is widely used in surgery for adults and children. However, small amounts of sevoflurane gas may leak from the breathing apparatus during surgery, which can pose a serious health risk to healthcare workers. In this regard, a study on monitoring of accidental leakage of sevoflurane by different gas-sensitive materials is carried out in this paper. The modified structures of Ni, Pt and Ag on the MoTe2 surface are built. The stabilities of Ni-MoTe2, Pt-MoTe2 and Ag-MoTe2 are investigated by adsorption configurations, Independent Gradient Model based on Hirshfeld partition (IGMH), Electronic Location Function (ELF) and Density of States (DOS). The adsorption properties of three gas-sensitive materials on sevoflurane are subsequently investigated. The gas-sensitive materials with excellent performance are selected combining sensitivity and recovery time. The results show that Ni and Pt can be stably doped on the surface of MoTe2 with forming chemical bonds. The adsorption of Ni-MoTe2 on sevoflurane is chemisorption with the adsorption energy of −0.811 eV. The DOS and IGMH results also indicate that the force of Ni-MoTe2 on sevoflurane is mainly the attraction caused by chemical bonding. Meanwhile, the sensitivity of Ni-MoTe2 for sevoflurane is between 56.26 % and 50.84 %, and the recovery time is between 35.21 s and 0.01157 s, which can meet the requirements of the gas sensor. As a result, Ni-MoTe2 can be used as a gas-sensitive sensor to detect the concentration of sevoflurane in the environment.